Structure Database (LMSD)

Common Name
Genistein 4'-O-neohesperidoside
Systematic Name
Synonyms
  • Sophorabioside
LM ID
LMPK12050171
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SNJVNAXLTOIYQN-XQCQZFFBSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
OC1C=C(O)C2C(=O)C(C3C=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAAAGS0006
PubChem CID
11968944

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.95
Molar Refractivity 142.58

Admin

Created at
-
Updated at
19th Oct 2021